2-methyl-6-(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 610553
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cnc(nc2)NCCC)CC1)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H26N6O/c1-3-6-19-18-20-10-14(11-21-18)12-24-7-4-15(5-8-24)16-9-17(25)23-13(2)22-16/h9-11,15H,3-8,12H2,1-2H3,(H,19,20,21)(H,22,23,25)
• InChIKey: OCXOJBOCHNPXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[2-(propylamino)-5-pyrimidinyl]methyl}-4-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693389
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1603306
• LogD (pH = 7.4): 1.8578718
• Log P: 2.3054385
• 摩尔折射率: 100.6482 cm^3
• 极化性: 37.148685 Å^3
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.86
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 6